GENERAL INFO

Title: 000210110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -666.800493121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2512 -2.5276 -3.0003 3.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1966 -84.9123 -87.6721 -7.7606 -14.0072 -5.1404

JOB |

Energies

Energy Value Units
SCF Done: -666.800444620 Eh
Zero-point correction 0.249254 Eh
Thermal correction to Energy 0.263339 Eh
Thermal correction to Enthalpy 0.264283 Eh
Thermal correction to Gibbs Free Energy 0.206917 Eh
Sum of electronic and zero-point Energies -666.551191 Eh
Sum of electronic and thermal Energies -666.537105 Eh
Sum of electronic and thermal Enthalpies -666.536161 Eh
Sum of electronic and thermal Free Energies -666.593528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2733 2.1616 3.2719 3.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1902 -83.5549 -89.2215 5.4961 14.5285 -4.5332

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